On Thursday, 04 August 2011, Yuri Pompeu wrote:
> Hello everyone,
> How does refmac5 pick atoms for B-factor refinement, particularly with the mixed option enabled?
In the MIX option, it simply keeps the atom treatment as it is given
in the input file. Atoms with an ANISOU record are refined anisotropically,
the remaining atoms are not.
In the case of modeling anisotropy using TLS, the atom selection is done
in a separate file *.tls or *.tlsin.
Ethan
> I dont see a place for entering a manual selection, eg resname FMN...
> Thank you
>
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